2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

C11H13NO3S — CID 84629443

IUPAC2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCc1cc2c(cc1C)S(=O)(=O)C(C)C(=O)N2
InChIInChI=1S/C11H13NO3S/c1-6-4-9-10(5-7(6)2)16(14,15)8(3)11(13)12-9/h4-5,8H,1-3H3,(H,12,13)
InChIKeyJCEMNNUFGHNDBS-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.42
Rot. Bonds

About 2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (PubChem CID 84629443) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
PubChem CID84629443
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCc1cc2c(cc1C)S(=O)(=O)C(C)C(=O)N2
InChIInChI=1S/C11H13NO3S/c1-6-4-9-10(5-7(6)2)16(14,15)8(3)11(13)12-9/h4-5,8H,1-3H3,(H,12,13)
InChIKeyJCEMNNUFGHNDBS-UHFFFAOYSA-N
XLogP1.42
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one with MolForge

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Related Compounds

2-(aminomethyl)-6,7-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84635233
2,6,7-trimethyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84624940
2,6,7-trimethyl-4H-1,4-benzothiazin-3-one
CID 84620961
3,6,7-trimethyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84624941
2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84635223
3,4,7,8-tetramethyl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 57408916
2,3,7,8-tetramethylthianthrene 5,5,10,10-tetraoxide
CID 44725832
2-(aminomethyl)-6,7-dimethyl-4H-1,4-benzothiazin-3-one
CID 84624163
7-fluoro-6-methyl-3-(2-methylpropyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 103594407
2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile
CID 84633716
3-ethyl-6,7-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 82112600
7-hydroxy-3-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one
CID 115098444

Frequently Asked Questions

What is the IUPAC name of 2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The IUPAC name of 2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (CID 84629443) is 2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for 2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The canonical SMILES for 2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is Cc1cc2c(cc1C)S(=O)(=O)C(C)C(=O)N2.
What is the InChIKey of 2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The InChIKey is JCEMNNUFGHNDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-6-4-9-10(5-7(6)2)16(14,15)8(3)11(13)12-9/h4-5,8H,1-3H3,(H,12,13).
What are the key properties of 2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one has a molecular weight of 239.30 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 84629443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).